MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03478516

Type: Tautomer
Formula: C₂₂H₁₈N₂O₅

SMILES:

o1cccc1CN1C(C(C(=O)c2ccncc2)C(=O)C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C22H18N2O5/c1-28-16-6-4-14(5-7-16)19-18(20(25)15-8-10-23-11-9-15)21(26)22(27)24(19)13-17-3-2-12-29-17/h2-12,18-19H,13H2,1H3/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3245 kcal/mol

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -4.07265	SlogP: 3.1968	Reactive groups: 0

Topological Properties
Globularity: 0.201954	Sterimol/B1: 2.10949	Sterimol/B2: 4.33311	Sterimol/B3: 5.20507
Sterimol/B4: 9.39276	Sterimol/L: 15.4685

Surface and Volume Properties
Accessible surface: 604.249	Positive charged surface: 376.123	Negative charged surface: 228.126	Volume: 356.625
Hydrophobic surface: 469.332	Hydrophilic surface: 134.917

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03478514
PUBCHEM-ZINC05986285